4,5-difluoro-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 94397
• Molecular Formular: C8H5F2NO
• Molecular Mass: 169.1282064
• Monoisotopic Mass: 169.03392023
• SMILES: N1c2ccc(c(c2CC1=O)F)F
• Canonical SMILES: O=C1Nc2c(C1)c(F)c(cc2)F
• InChI: InChI=1S/C8H5F2NO/c9-5-1-2-6-4(8(5)10)3-7(12)11-6/h1-2H,3H2,(H,11,12)
• InChIKey: YUPHSWQGQCGBQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-difluoro-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 4,5-difluoro-1,3-dihydroindol-2-one
• Synonyms: 4,5-Difluoroindolin-2-one; 4,5-Difluoro-1,3-dihydro-2H-indol-2-one; 4,5-Difluorooxindole 97%; 4,5-DIFLUOROOXINDOLE

Database IDs

• CAS Number: 850429-64-0
• MDL Number: MFCD04112481
• PubChem SID: 162081051
• PubChem CID: 3731011

CALCULATED PROPERTIES

• Acid pKa: 10.547472
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3574501
• LogD (pH = 7.4): 1.3571452
• Log P: 1.3574541
• Molar Refractivity: 40.0177 cm^3
• Polarizability: 13.99353 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194-198°C

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 95+%; 98%